MMsINC Database Search


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MMsINC code: MMs00851160

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C19H17N5O/c1-13-4-3-5-14(10-13)23-18-17-11-22-24(19(17)21-12-20-18)15-6-8-16(25-2)9-7-15/h3-12H,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.105 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -5.50871	SlogP: 3.87612	Reactive groups: 0

Topological Properties
Globularity: 0.0265766	Sterimol/B1: 2.46072	Sterimol/B2: 4.2507	Sterimol/B3: 4.36104
Sterimol/B4: 4.68067	Sterimol/L: 20.1393

Surface and Volume Properties
Accessible surface: 593.497	Positive charged surface: 400.905	Negative charged surface: 186.98	Volume: 319.5
Hydrophobic surface: 508.78	Hydrophilic surface: 84.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.